3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid

C19H22N4O4 — CID 54426820

IUPAC3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid
SMILESCCCc1cc(/N=C/C(C(=O)O)C(=O)OC(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C19H22N4O4/c1-4-5-14-10-16(23-17(22-14)13-6-8-20-9-7-13)21-11-15(18(24)25)19(26)27-12(2)3/h6-12,15H,4-5H2,1-3H3,(H,24,25)/b21-11+
InChIKeyQHRYHPQLQNEOKB-SRZZPIQSSA-N
MW370.41 g/mol
LogP2.85
Rot. Bonds8

About 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid

3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid (PubChem CID 54426820) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid
PubChem CID54426820
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid
SMILESCCCc1cc(/N=C/C(C(=O)O)C(=O)OC(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C19H22N4O4/c1-4-5-14-10-16(23-17(22-14)13-6-8-20-9-7-13)21-11-15(18(24)25)19(26)27-12(2)3/h6-12,15H,4-5H2,1-3H3,(H,24,25)/b21-11+
InChIKeyQHRYHPQLQNEOKB-SRZZPIQSSA-N
XLogP2.85
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The IUPAC name of 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid (CID 54426820) is 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid.
What is the SMILES notation for 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The canonical SMILES for 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid is CCCc1cc(/N=C/C(C(=O)O)C(=O)OC(C)C)nc(-c2ccncc2)n1.
What is the InChIKey of 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
The InChIKey is QHRYHPQLQNEOKB-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-5-14-10-16(23-17(22-14)13-6-8-20-9-7-13)21-11-15(18(24)25)19(26)27-12(2)3/h6-12,15H,4-5H2,1-3H3,(H,24,25)/b21-11+.
What are the key properties of 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid?
3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-propan-2-yloxy-2-[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]propanoic acid is sourced from PubChem (CID 54426820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).